methyl 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetate

C17H13NO5 — CID 66712533

IUPACmethyl 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetate
SMILESCOC(=O)CN1C(=O)c2ccc(Oc3ccccc3)cc2C1=O
InChIInChI=1S/C17H13NO5/c1-22-15(19)10-18-16(20)13-8-7-12(9-14(13)17(18)21)23-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyFREUEWPLMHWRJN-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.25
Rot. Bonds4

About methyl 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetate

methyl 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetate (PubChem CID 66712533) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is methyl 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetate
PubChem CID66712533
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Namemethyl 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetate
SMILESCOC(=O)CN1C(=O)c2ccc(Oc3ccccc3)cc2C1=O
InChIInChI=1S/C17H13NO5/c1-22-15(19)10-18-16(20)13-8-7-12(9-14(13)17(18)21)23-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyFREUEWPLMHWRJN-UHFFFAOYSA-N
XLogP2.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetate?
The IUPAC name of methyl 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetate (CID 66712533) is methyl 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetate.
What is the SMILES notation for methyl 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetate?
The canonical SMILES for methyl 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetate is COC(=O)CN1C(=O)c2ccc(Oc3ccccc3)cc2C1=O.
What is the InChIKey of methyl 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetate?
The InChIKey is FREUEWPLMHWRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-22-15(19)10-18-16(20)13-8-7-12(9-14(13)17(18)21)23-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of methyl 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetate?
methyl 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetate has a molecular weight of 311.29 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetate is sourced from PubChem (CID 66712533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).